votca 2026-dev
Loading...
Searching...
No Matches
votca::xtp::Sigma_Exact_UKS Class Reference

#include <sigma_exact_uks.h>

Inheritance diagram for votca::xtp::Sigma_Exact_UKS:
Inheritance graph
[legend]
Collaboration diagram for votca::xtp::Sigma_Exact_UKS:
Collaboration graph
[legend]

Public Member Functions

 Sigma_Exact_UKS (TCMatrix_gwbse_spin &Mmn, RPA_UKS &rpa, TCMatrix::SpinChannel spin)
void PrepareScreening () final
double CalcCorrelationDiagElement (Index gw_level, double frequency) const final
double CalcCorrelationDiagElementDerivative (Index gw_level, double frequency) const final
Eigen::VectorXd CalcCorrelationDiagElements (Index gw_level, const Eigen::VectorXd &frequencies) const final
 All frequencies of a level in one pass (see exact_pole_sums).
double CalcCorrelationOffDiagElement (Index gw_level1, Index gw_level2, double frequency1, double frequency2) const final
Public Member Functions inherited from votca::xtp::Sigma_base_UKS
 Sigma_base_UKS (TCMatrix_gwbse_spin &Mmn, const RPA_UKS &rpa, TCMatrix::SpinChannel spin)
virtual ~Sigma_base_UKS ()=default
void configure (options opt)
Eigen::MatrixXd CalcExchangeMatrix () const
Eigen::VectorXd CalcCorrelationDiag (const Eigen::VectorXd &frequencies) const
Eigen::MatrixXd CalcCorrelationOffDiag (const Eigen::VectorXd &frequencies) const
virtual bool HasOffDiagonal () const
 False if CalcCorrelationOffDiag only returns zeros (CDA).

Private Attributes

Eigen::VectorXd rpa_omegas_
std::vector< Eigen::VectorXd > screening_modes_
std::vector< Eigen::MatrixXd > residues_

Additional Inherited Members

Protected Member Functions inherited from votca::xtp::Sigma_base_UKS
const Eigen::VectorXd & getSpinRPAInputEnergies () const
Protected Attributes inherited from votca::xtp::Sigma_base_UKS
options opt_
TCMatrix_gwbse_spin & Mmn_spin_
TCMatrix_gwbse & Mmn_
const RPA_UKS & rpa_
TCMatrix::SpinChannel spin_
Index qptotal_ = 0
Index rpatotal_ = 0

Detailed Description

Definition at line 30 of file sigma_exact_uks.h.

Constructor & Destructor Documentation

◆ Sigma_Exact_UKS()

votca::xtp::Sigma_Exact_UKS::Sigma_Exact_UKS ( TCMatrix_gwbse_spin & Mmn,
RPA_UKS & rpa,
TCMatrix::SpinChannel spin )
inline

Definition at line 32 of file sigma_exact_uks.h.

Member Function Documentation

◆ CalcCorrelationDiagElement()

double votca::xtp::Sigma_Exact_UKS::CalcCorrelationDiagElement ( Index gw_level,
double frequency ) const
finalvirtual

Implements votca::xtp::Sigma_base_UKS.

Definition at line 70 of file sigma_exact_uks.cc.

◆ CalcCorrelationDiagElementDerivative()

double votca::xtp::Sigma_Exact_UKS::CalcCorrelationDiagElementDerivative ( Index gw_level,
double frequency ) const
finalvirtual

Implements votca::xtp::Sigma_base_UKS.

Definition at line 87 of file sigma_exact_uks.cc.

◆ CalcCorrelationDiagElements()

Eigen::VectorXd votca::xtp::Sigma_Exact_UKS::CalcCorrelationDiagElements ( Index gw_level,
const Eigen::VectorXd & frequencies ) const
finalvirtual

All frequencies of a level in one pass (see exact_pole_sums).

Reimplemented from votca::xtp::Sigma_base_UKS.

Definition at line 78 of file sigma_exact_uks.cc.

◆ CalcCorrelationOffDiagElement()

double votca::xtp::Sigma_Exact_UKS::CalcCorrelationOffDiagElement ( Index gw_level1,
Index gw_level2,
double frequency1,
double frequency2 ) const
finalvirtual

Implements votca::xtp::Sigma_base_UKS.

Definition at line 96 of file sigma_exact_uks.cc.

◆ PrepareScreening()

void votca::xtp::Sigma_Exact_UKS::PrepareScreening ( )
finalvirtual

Implements votca::xtp::Sigma_base_UKS.

Definition at line 38 of file sigma_exact_uks.cc.

Member Data Documentation

◆ residues_

std::vector<Eigen::MatrixXd> votca::xtp::Sigma_Exact_UKS::residues_
private

Definition at line 57 of file sigma_exact_uks.h.

◆ rpa_omegas_

Eigen::VectorXd votca::xtp::Sigma_Exact_UKS::rpa_omegas_
private

Definition at line 55 of file sigma_exact_uks.h.

◆ screening_modes_

std::vector<Eigen::VectorXd> votca::xtp::Sigma_Exact_UKS::screening_modes_
private

Definition at line 56 of file sigma_exact_uks.h.

The documentation for this class was generated from the following files: